1-benzyl-1H-indole-6-carbonitrile

• ChemBase ID: 58710
• Molecular Formular: C16H12N2
• Molecular Mass: 232.27988
• Monoisotopic Mass: 232.10004839
• SMILES: c1c(cc2c(c1)ccn2Cc1ccccc1)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)n(cc2)Cc1ccccc1
• InChI: InChI=1S/C16H12N2/c17-11-14-6-7-15-8-9-18(16(15)10-14)12-13-4-2-1-3-5-13/h1-10H,12H2
• InChIKey: UYUKKLGDRIKDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indole-6-carbonitrile
• IUPAC Traditional name: 1-benzylindole-6-carbonitrile
• Synonyms: 1-Benzyl-1H-indole-6-carbonitrile

Database IDs

• CAS Number: 1030423-43-8
• MDL Number: MFCD15200961
• PubChem SID: 162063473
• PubChem CID: 29012020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8762531
• LogD (pH = 7.4): 3.8762531
• Log P: 3.8762531
• Molar Refractivity: 72.3754 cm^3
• Polarizability: 28.835697 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false